【摘要】 应用单苯环氯取代方法取G1~G1010个分子结构描述符,通过正向逐步线性回归方法构建对于Ah受体结合能力的定量结构-性质相关(QSAR)模型.与有关文献相比,此模型能更好地预测多氯代二苯并呋喃(PCDFs)竞争结合Ah受体logEC50值,各自变量间不存在共线性.模型可以较好地反映PCDFs分子Ah受体结合能力与其分子氯取代位点之间的关系.更多还原

【Abstract】 A quantitative structure-activity relationship model based on single-phenyl-ring Cl-substitution technique to get the descriptor of G1~G10 ten aryl molecular structures. The quantitative structure activity relation ship (QSAR) model related with the Ah receptor affinity was established by forward stepwise multiple linear regression. Compared with the related documents, this model could better predict the PCDFs competition affinity Ah receptor logEC50 value and the independent variables had no correlations. The model could better reflect the relationship between PCDFs molecular AhR binding affinities and its molecular Cl-substitutions.更多还原